diff --git a/src/mdevaluate/__init__.py b/src/mdevaluate/__init__.py index 921a6cd..bff185d 100644 --- a/src/mdevaluate/__init__.py +++ b/src/mdevaluate/__init__.py @@ -16,7 +16,7 @@ from . import reader from . import system from . import utils from . import extra -from .logging import logger +from .logging_util import logger def open( diff --git a/src/mdevaluate/autosave.py b/src/mdevaluate/autosave.py index 9195eef..3026e6b 100644 --- a/src/mdevaluate/autosave.py +++ b/src/mdevaluate/autosave.py @@ -5,7 +5,7 @@ from typing import Optional, Callable, Iterable import numpy as np from .checksum import checksum -from .logging import logger +from .logging_util import logger autosave_directory: Optional[str] = None load_autosave_data = False diff --git a/src/mdevaluate/checksum.py b/src/mdevaluate/checksum.py index f651987..5d00aa4 100755 --- a/src/mdevaluate/checksum.py +++ b/src/mdevaluate/checksum.py @@ -1,6 +1,6 @@ import functools import hashlib -from .logging import logger +from .logging_util import logger from types import ModuleType, FunctionType import inspect from typing import Iterable diff --git a/src/mdevaluate/coordinates.py b/src/mdevaluate/coordinates.py index d3f3c60..ae683f4 100755 --- a/src/mdevaluate/coordinates.py +++ b/src/mdevaluate/coordinates.py @@ -1,6 +1,6 @@ from functools import partial, wraps from copy import copy -from .logging import logger +from .logging_util import logger from typing import Optional, Callable, List, Tuple import numpy as np diff --git a/src/mdevaluate/correlation.py b/src/mdevaluate/correlation.py index 7e89b3d..7bcd3be 100644 --- a/src/mdevaluate/correlation.py +++ b/src/mdevaluate/correlation.py @@ -431,9 +431,9 @@ def non_gaussian_parameter( trajectory: Coordinates = None, axis: str = "all", ) -> float: - """ + r""" Calculate the non-Gaussian parameter. - ..math: + .. math: \alpha_2 (t) = \frac{3}{5}\frac{\langle r_i^4(t)\rangle}{\langle r_i^2(t)\rangle^2} - 1 """ diff --git a/src/mdevaluate/logging.py b/src/mdevaluate/logging_util.py similarity index 100% rename from src/mdevaluate/logging.py rename to src/mdevaluate/logging_util.py diff --git a/src/mdevaluate/pbc.py b/src/mdevaluate/pbc.py index b44f083..56a5249 100644 --- a/src/mdevaluate/pbc.py +++ b/src/mdevaluate/pbc.py @@ -7,7 +7,7 @@ from numpy.typing import ArrayLike, NDArray from itertools import product -from .logging import logger +from .logging_util import logger if TYPE_CHECKING: from mdevaluate.coordinates import CoordinateFrame diff --git a/src/mdevaluate/reader.py b/src/mdevaluate/reader.py index 46a2b41..91e2a5a 100755 --- a/src/mdevaluate/reader.py +++ b/src/mdevaluate/reader.py @@ -19,13 +19,13 @@ import MDAnalysis from scipy import sparse from .checksum import checksum -from .logging import logger +from .logging_util import logger from . import atoms from .coordinates import Coordinates CSR_ATTRS = ("data", "indices", "indptr") NOJUMP_MAGIC = 2016 -Group_RE = re.compile("\[ ([-+\w]+) \]") +Group_RE = re.compile(r"\[ ([-+\w]+) \]") class NojumpError(Exception): diff --git a/src/mdevaluate/utils.py b/src/mdevaluate/utils.py index cf21285..954590f 100644 --- a/src/mdevaluate/utils.py +++ b/src/mdevaluate/utils.py @@ -14,7 +14,7 @@ from scipy.ndimage import uniform_filter1d from scipy.interpolate import interp1d from scipy.optimize import curve_fit -from .logging import logger +from .logging_util import logger from .functions import kww, kww_1e